1.0 2016-09-30 23:05:50 UTC 2020-06-04 19:04:10 UTC BMDB0003671 BMDB03671 2-Heptanone 2-Heptanone, also known as butylacetone or heptan-2-one, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-heptanone is considered to be an oxygenated hydrocarbon lipid molecule. 2-Heptanone exists as a liquid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. 2-Heptanone exists in all living species, ranging from bacteria to humans. 2-Heptanone has been found to be associated with several diseases known as hepatic encephalopathy, crohn's disease, ulcerative colitis, and perillyl alcohol administration for cancer treatment; also 2-heptanone has been linked to the inborn metabolic disorders including celiac disease. Butylacetone Methyl N-amyl ketone Methyl pentyl ketone N-Amyl methyl ketone N-Pentyl methyl ketone Heptan-2-one Methyl-N-amyl ketone 1-Methylhexanal 2-Oxoheptane Amyl methyl ketone Methyl amyl ketone Methyl N-pentyl ketone Pentyl methyl ketone 2-Heptanone C7H14O 114.1855 114.10446507 heptan-2-one 2-heptanone 110-43-0 CCCCCC(C)=O InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 CATSNJVOTSVZJV-UHFFFAOYSA-N belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Hydrocarbon derivative Ketone Organic oxide Aliphatic acyclic compounds Oxygenated hydrocarbons Oxygenated hydrocarbons dialkyl ketone methyl ketone Liquid melting_point -35 °C water_solubility 4.3 mg/mL at 25 °C logp 1.98 HANSCH,C ET AL. (1995) logp 1.92 ALOGPS logs -1.70 ALOGPS logp 2.14 ChemAxon pka_strongest_acidic 19.64 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac heptan-2-one ChemAxon average_mass 114.1855 ChemAxon mono_mass 114.10446507 ChemAxon smiles CCCCCC(C)=O ChemAxon formula C7H14O ChemAxon inchi InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 ChemAxon inchikey CATSNJVOTSVZJV-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 34.62 ChemAxon polarizability 14.31 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 2044 Specdb::MsIr 2045 Specdb::CMs 2905 Specdb::CMs 26809 Specdb::CMs 28324 Specdb::CMs 29631 Specdb::CMs 99823 Specdb::CMs 99824 Specdb::CMs 99825 Specdb::CMs 163286 Specdb::NmrTwoD 1917 Specdb::MsMs 2340 Specdb::MsMs 2341 Specdb::MsMs 2342 Specdb::MsMs 5990 Specdb::MsMs 5991 Specdb::MsMs 5992 Specdb::MsMs 179088 Specdb::MsMs 179089 Specdb::MsMs 179090 Specdb::MsMs 181413 Specdb::MsMs 181414 Specdb::MsMs 181415 Specdb::MsMs 2663233 Specdb::MsMs 2663234 Specdb::MsMs 2663235 Specdb::MsMs 3014875 Specdb::MsMs 3014876 Specdb::MsMs 3014877 Specdb::EiMs 1768 Specdb::NmrOneD 1982 Specdb::NmrOneD 4053 Specdb::NmrOneD 10622 Specdb::NmrOneD 10623 Specdb::NmrOneD 10624 Specdb::NmrOneD 10625 Specdb::NmrOneD 10626 Specdb::NmrOneD 10627 Specdb::NmrOneD 10628 Specdb::NmrOneD 10629 Specdb::NmrOneD 10630 Specdb::NmrOneD 10631 Specdb::NmrOneD 10632 Specdb::NmrOneD 10633 Specdb::NmrOneD 10634 Specdb::NmrOneD 10635 Specdb::NmrOneD 10636 Specdb::NmrOneD 10637 Specdb::NmrOneD 10638 Specdb::NmrOneD 10639 Specdb::NmrOneD 10640 Specdb::NmrOneD 10641 Milk 0.17 +/- 0.16 mg/100g dry matter content Italian raw milk Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009 Milk 0.09 +/- 0.09 mg/100g dry matter content Slovenian raw milk Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009 Milk 0.00153 +/- 0.000451 uM In raw milk samples for diets based on grass silage Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 Milk 0.00126 +/- 0.00108 uM In raw milk samples for diets based on maize silage Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 Milk 0.00144 +/- 0.00108 uM In raw milk samples for diets based on hay Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 FDB008055 7760 8051 5672 C00001254 C08380 2-Heptanone Johnson, J. R.; Hager, F. D. Methyl amyl ketone. Organic Syntheses (1927), 7 60-2. CODEN: ORSYAT ISSN:0078-6209. CAN 21:32500 AN 1927:32500 Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. 12463694 Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009